2-{1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 791422
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c1(nnn(c1)CC1CCN(c2c3c(scc3C)ncn2)CC1)C(N)(C)C
• Canonical SMILES: Cc1csc2c1c(ncn2)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H25N7S/c1-12-10-26-17-15(12)16(20-11-21-17)24-6-4-13(5-7-24)8-25-9-14(22-23-25)18(2,3)19/h9-11,13H,4-8,19H2,1-3H3
• InChIKey: HREJRIXIVPZNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-(1-{[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.54
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.92

JChem

• 摩尔折射率: 116.5561 cm^3
• 极化性: 39.76927 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20778227
• LogD (pH = 7.4): 1.6939656
• Log P: 3.035383